methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C34H37NO7 — CID 146236985

About methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 146236985) has the molecular formula C34H37NO7 and a molecular weight of 571.67 g/mol. Its IUPAC name is methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 146236985
• Molecular Formula: C34H37NO7
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.26
• IUPAC Name: methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: C=C(OCC)c1ccc(OCc2cc(-c3cccc(CNC(=O)OC(C)(C)C)c3)c3occc3c2)c(CC(=O)OC)c1
• InChI: InChI=1S/C34H37NO7/c1-7-39-22(2)25-11-12-30(28(18-25)19-31(36)38-6)41-21-24-16-27-13-14-40-32(27)29(17-24)26-10-8-9-23(15-26)20-35-33(37)42-34(3,4)5/h8-18H,2,7,19-21H2,1,3-6H3,(H,35,37)
• InChIKey: XVWDVKVAPWPFBU-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 146236985) is methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is C=C(OCC)c1ccc(OCc2cc(-c3cccc(CNC(=O)OC(C)(C)C)c3)c3occc3c2)c(CC(=O)OC)c1.

What is the InChIKey of methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is XVWDVKVAPWPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO7/c1-7-39-22(2)25-11-12-30(28(18-25)19-31(36)38-6)41-21-24-16-27-13-14-40-32(27)29(17-24)26-10-8-9-23(15-26)20-35-33(37)42-34(3,4)5/h8-18H,2,7,19-21H2,1,3-6H3,(H,35,37).

What are the key properties of methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 571.67 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 146236985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).